The validation of quantum chemical lipophilicity prediction of alcohols
Department of Chemical Physics, Slovak University of Technology in Bratislava, Radlinského 9, SK-812 37 Bratislava, Slovakia
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Abstract: The validation of octanol-water partition coefficients (logP) quantum chemical calculations is presented for 27 alkane alcohols. The chemical accuracy of predicted logP values was estimated for six DFT functionals (B3LYP, PBE0, M06-2X, wB97X-D , B97-D3, M11) and three implicit solvent models. Triple-zeta basis set 6-311++G(d,p) was employed. The best linear correlation with the experimental logP values was achieved for the B3LYP and B97-D3 functionals combined with the SMD model. On the other hand, no linearity was found when IEF-PCM or C-PCM implicit models were employed.
Keywords: Lipophilicity prediction, Validation, DFT functionals, Alcohols
Full paper in Portable Document Format: acs_0246.pdf
Acta Chimica Slovaca, Vol. 9, No. 2, 2016, pp. 89—94, DOI: 10.1515/acs-2016-0015